data_22dub_pb01r
_audit_creation_date               2023-03-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Biswas, P.' pronay.biswas@fau.de
;
OC1-Dube
DCP
;
 'F.H., P.G.' ? ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          PKB-112-c
_chemical_formula_moiety           'C22 H21 Br O4 S, 0.25(C7 H16)'
_chemical_formula_sum              'C23.75 H25 Br O4 S'
_chemical_formula_weight           486.41
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C22 H21 Br O4 S'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.6763 1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.7933(2)
_cell_length_b                     10.9120(2)
_cell_length_c                     20.7705(5)
_cell_angle_alpha                  99.152(2)
_cell_angle_beta                   99.978(2)
_cell_angle_gamma                  91.695(2)
_cell_volume                       2154.50(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      16096
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        76.9150
_cell_measurement_theta_min        4.1180
_shelx_estimated_absorpt_T_max     0.950
_shelx_estimated_absorpt_T_min     0.742
_exptl_absorpt_coefficient_mu      3.739
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.914
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.500
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1002
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -7 -2 0.0070
 0 7 2 0.0070
 -6 0 1 0.0365
 6 0 -1 0.0465
 0 0 13 0.0076
 0 0 -13 0.0076

_exptl_crystal_preparation         ?
_exptl_crystal_recrystallization_method 
 'The material was recrystallised from a mixture of ethylacetate and heptane  by slow evaporation'
_exptl_crystal_size_max            0.085
_exptl_crystal_size_mid            0.021
_exptl_crystal_size_min            0.014
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.0462 -6.6692 -2.3332 -0.3533 -0.1919 -0.9156
 -0.0462 6.6692 2.3332 0.3533 0.1919 0.9156
 -6.3238 0.1015 1.0374 -0.8184 -0.4445 0.3642
 6.3238 -0.1015 -1.0374 0.8184 0.4445 -0.3642
 -0.0288 -0.1879 13.1574 0.6287 -0.7359 0.2513
 0.0288 0.1879 -13.1574 -0.6287 0.7359 -0.2513

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0370
_diffrn_reflns_av_unetI/netI       0.0313
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              32586
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.066
_diffrn_reflns_theta_max           67.066
_diffrn_reflns_theta_min           2.190
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00 -11.00   0.50    1.00    --    0.00 123.00  -0.95   84
  2  ω    -40.00 -10.00   0.50    1.00    --   12.00 121.00 -46.66   60
  3  ω    -27.00  28.00   0.50    1.00    --  -50.79  19.00-150.00  110
  4  ω    -42.00  28.00   0.50    1.00    --  -50.79  37.00 -30.00  140
  5  ω   -130.00 -33.00   0.50    1.00    --  -50.79 -37.00-150.00  194
  6  ω    -51.00  -2.00   0.50    4.00    --  -80.42  45.00  60.00   98
  7  ω    -35.00  -1.00   0.50    4.00    --  -80.42  30.00-150.00   68
  8  ω    -51.00  -2.00   0.50    4.00    --  -80.42  45.00   0.00   98
  9  ω    -35.00  -1.00   0.50    4.00    --  -80.42  30.00-180.00   68
 10  ω   -157.00 -62.00   0.50    4.00    --  -88.50 -77.00 -67.98  190
 11  ω     16.00  51.00   0.50    4.00    --   93.84 -45.00  30.00   70
 12  ω     16.00  51.00   0.50    4.00    --   93.84 -45.00-150.00   70
 13  ω     95.00 166.00   0.50    4.00    --   93.84 125.00-120.00  142
 14  ω     95.00 166.00   0.50    4.00    --   93.84 125.00 150.00  142
 15  ω     78.00 172.00   0.50    4.00    --   93.84  45.00 -30.00  188
 16  ω     16.00  51.00   0.50    4.00    --   93.84 -45.00-120.00   70
 17  ω     16.00  51.00   0.50    4.00    --   93.84 -45.00 120.00   70
 18  ω     22.00 106.00   0.50    4.00    --   93.84-104.00  80.00  168
 19  ω     26.00 106.00   0.50    4.00    --   93.84 -94.00 -60.00  160
 20  ω     16.00  51.00   0.50    4.00    --   93.84 -45.00-180.00   70
 21  ω     26.00 106.00   0.50    4.00    --   93.84 -94.00-180.00  160
 22  ω     34.00 107.00   0.50    4.00    --  105.71-104.00  80.00  146
 23  ω     89.00 178.00   0.50    4.00    --  105.71  45.00   0.00  178
 24  ω     38.00 105.00   0.50    4.00    --  105.71 -94.00-120.00  134
 25  ω     85.00 178.00   0.50    4.00    --  105.71  30.00 -90.00  186
 26  ω     38.00 105.00   0.50    4.00    --  105.71 -94.00 150.00  134
 27  ω     38.00 105.00   0.50    4.00    --  105.71 -94.00   0.00  134
 28  ω     31.00  71.00   0.50    4.00    --  105.71 -61.00  60.00   80
 29  ω      1.00  27.00   0.50    1.00    --   40.00  98.00  51.56   52
 30  ω     13.00  41.00   0.50    1.00    --   48.00  92.00 -28.18   56
 31  ω     38.00 133.00   0.50    1.00    --   64.00  75.00  68.58  190
 32  ω     41.00 137.00   0.50    1.00    --   68.00  77.00 147.63  192
 33  ω   -149.00 -54.00   0.50    4.00    --  -80.00 -76.00-142.52  190
 34  ω     73.00 173.00   0.50    4.00    --   93.84  30.00 120.00  200
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy S, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1379781000
_diffrn_orient_matrix_UB_12        0.0369158000
_diffrn_orient_matrix_UB_13        0.0486139000
_diffrn_orient_matrix_UB_21        0.0620308000
_diffrn_orient_matrix_UB_22        0.0484828000
_diffrn_orient_matrix_UB_23        -0.0551020000
_diffrn_orient_matrix_UB_31        -0.0520984000
_diffrn_orient_matrix_UB_32        0.1296411000
_diffrn_orient_matrix_UB_33        0.0208395000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6792
_reflns_number_total               7683
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.428
_refine_diff_density_min           -0.346
_refine_diff_density_rms           0.052
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.007
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       580
_refine_ls_number_reflns           7683
_refine_ls_number_restraints       105
_refine_ls_R_factor_all            0.0323
_refine_ls_R_factor_gt             0.0265
_refine_ls_restrained_S_all        1.003
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0258P)²+1.4233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0610
_refine_ls_wR_factor_ref           0.0632
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C106-C105 = C105-C104 = C104-C103 = C103-C102 = C102-C101 = C101-C100
 1.52 with sigma of 0.02
 C105-C103 = C103-C101
 2.55 with sigma of 0.04
 C104-C102 = C102-C100
 2.54 with sigma of 0.04
 C106-C104
 2.53 with sigma of 0.04
 C106-C105 \\sim C105-C104 \\sim C104-C103 \\sim C103-C102 \\sim C102-C101
\\sim C101-C100
 with sigma of 0.02
 C106-C104 \\sim C104-C102 \\sim C105-C103 \\sim C103-C101 \\sim C102-C100
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C100, C101, C102, C103, C104, C105, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C101(0.5) H10D(0.5)
 H10E(0.5) C102(0.5) H10F(0.5) H10G(0.5) C103(0.5) H10H(0.5) H10I(0.5)
 C104(0.5) H10J(0.5) H10K(0.5) C105(0.5) H10L(0.5) H10M(0.5) C106(0.5)
 H10N(0.5) H10O(0.5) H10P(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23A(H23C,H23D), C101(H10D,H10E), C102(H10F,H10G), C103(H10H,
 H10I), C104(H10J,H10K), C105(H10L,H10M)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C26(H26), C27(H27), C15A(H15A), C16A(H16A),
 C17A(H17A), C26A(H26A), C27A(H27A)
6.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C100(H10A,H10B,H10C), C106(H10N,H10O,H10P)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2A)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Br1 Br 1.33776(2) 1.06184(2) 0.55831(2) 0.02475(6) Uani 1 1 d . . . . .
 S12 S 1.25091(5) 0.94050(4) 0.39704(2) 0.01689(10) Uani 1 1 d . . . . .
 O1 O 0.96751(14) 0.67490(12) 0.32707(7) 0.0225(3) Uani 1 1 d . . . . .
 O2 O 1.39289(13) 0.89160(12) 0.28402(7) 0.0186(3) Uani 1 1 d . . . . .
 H2 H 1.406434 0.823327 0.297193 0.028 Uiso 1 1 calc R U . . .
 O3 O 1.11334(15) 0.65973(14) 0.04529(7) 0.0274(3) Uani 1 1 d . . . . .
 O4 O 0.83129(13) 0.82340(13) 0.24992(7) 0.0220(3) Uani 1 1 d . . . . .
 C1 C 1.2475(2) 1.01026(19) 0.21614(10) 0.0212(4) Uani 1 1 d . . . . .
 H1 H 1.157025 1.005268 0.184667 0.025 Uiso 1 1 calc R U . . .
 C11 C 1.13444(19) 0.84472(17) 0.33178(9) 0.0167(4) Uani 1 1 d . . . . .
 C13 C 1.15962(19) 0.89801(17) 0.45650(9) 0.0161(4) Uani 1 1 d . . . . .
 C14 C 1.18567(19) 0.94518(17) 0.52363(10) 0.0178(4) Uani 1 1 d . . . . .
 C15 C 1.1011(2) 0.90764(18) 0.56461(10) 0.0205(4) Uani 1 1 d . . . . .
 H15 H 1.116673 0.943205 0.610269 0.025 Uiso 1 1 calc R U . . .
 C16 C 0.9929(2) 0.81742(19) 0.53889(10) 0.0222(4) Uani 1 1 d . . . . .
 H16 H 0.935456 0.791358 0.567245 0.027 Uiso 1 1 calc R U . . .
 C17 C 0.9690(2) 0.76604(18) 0.47256(10) 0.0207(4) Uani 1 1 d . . . . .
 H17 H 0.897057 0.703047 0.455357 0.025 Uiso 1 1 calc R U . . .
 C18 C 1.05129(19) 0.80734(17) 0.43102(10) 0.0175(4) Uani 1 1 d . . . . .
 C19 C 1.03868(19) 0.76617(17) 0.35925(10) 0.0172(4) Uani 1 1 d . . . . .
 C21 C 1.14051(19) 0.83988(17) 0.26683(9) 0.0165(4) Uani 1 1 d . . . . .
 C22 C 1.26610(19) 0.88160(18) 0.23844(9) 0.0168(4) Uani 1 1 d . . . . .
 C23 C 1.2611(2) 0.77598(18) 0.17795(10) 0.0190(4) Uani 1 1 d . . . . .
 H23A H 1.301593 0.805665 0.142332 0.023 Uiso 1 1 calc R U . . .
 H23B H 1.310908 0.703655 0.191067 0.023 Uiso 1 1 calc R U . . .
 C24 C 1.1080(2) 0.74407(18) 0.15656(10) 0.0184(4) Uani 1 1 d . . . . .
 C25 C 1.0357(2) 0.69212(19) 0.09407(10) 0.0218(4) Uani 1 1 d . . . . .
 C26 C 0.8918(2) 0.6760(2) 0.08534(10) 0.0262(5) Uani 1 1 d . . . . .
 H26 H 0.840896 0.637189 0.043519 0.031 Uiso 1 1 calc R U . . .
 C27 C 0.8211(2) 0.7158(2) 0.13690(10) 0.0245(4) Uani 1 1 d . . . . .
 H27 H 0.722719 0.704441 0.129508 0.029 Uiso 1 1 calc R U . . .
 C28 C 0.8921(2) 0.77174(18) 0.19902(10) 0.0193(4) Uani 1 1 d . . . . .
 C29 C 1.0384(2) 0.78003(17) 0.20915(9) 0.0173(4) Uani 1 1 d . . . . .
 C30 C 1.3625(2) 1.0450(2) 0.17977(11) 0.0300(5) Uani 1 1 d . . . . .
 H30A H 1.453191 1.042221 0.207979 0.045 Uiso 1 1 calc R U . . .
 H30B H 1.350845 1.129160 0.169567 0.045 Uiso 1 1 calc R U . . .
 H30C H 1.357027 0.985948 0.138468 0.045 Uiso 1 1 calc R U . . .
 C31 C 1.2413(2) 1.11245(19) 0.27450(11) 0.0266(5) Uani 1 1 d . . . . .
 H31A H 1.163485 1.092892 0.295832 0.040 Uiso 1 1 calc R U . . .
 H31B H 1.228193 1.191968 0.258660 0.040 Uiso 1 1 calc R U . . .
 H31C H 1.328304 1.118295 0.306578 0.040 Uiso 1 1 calc R U . . .
 C32 C 1.0421(2) 0.6482(2) -0.02195(10) 0.0300(5) Uani 1 1 d . . . . .
 H32A H 1.109804 0.639221 -0.051816 0.045 Uiso 1 1 calc R U . . .
 H32B H 0.990861 0.722718 -0.027556 0.045 Uiso 1 1 calc R U . . .
 H32C H 0.977067 0.574880 -0.032468 0.045 Uiso 1 1 calc R U . . .
 C33 C 0.6841(2) 0.8066(2) 0.24296(12) 0.0290(5) Uani 1 1 d . . . . .
 H33A H 0.639288 0.844779 0.205719 0.043 Uiso 1 1 calc R U . . .
 H33B H 0.654959 0.845885 0.283796 0.043 Uiso 1 1 calc R U . . .
 H33C H 0.656974 0.717506 0.234575 0.043 Uiso 1 1 calc R U . . .
 Br1A Br 0.84006(2) 0.51676(2) 0.57280(2) 0.02443(6) Uani 1 1 d . . . . .
 S12A S 0.74296(4) 0.47811(4) 0.40969(2) 0.01554(10) Uani 1 1 d . . . . .
 O1A O 0.45220(14) 0.65414(12) 0.31868(7) 0.0208(3) Uani 1 1 d . . . . .
 O2A O 0.88011(13) 0.41402(12) 0.30310(6) 0.0183(3) Uani 1 1 d . . . . .
 H2A H 0.894832 0.491305 0.307022 0.027 Uiso 1 1 calc R U . . .
 O3A O 0.61953(16) 0.38172(19) 0.04913(7) 0.0422(5) Uani 1 1 d . . . . .
 O4A O 0.31811(13) 0.44160(13) 0.25368(7) 0.0202(3) Uani 1 1 d . . . . .
 C1A C 0.7312(2) 0.23327(18) 0.25257(10) 0.0211(4) Uani 1 1 d . . . . .
 H1A H 0.664254 0.202879 0.210499 0.025 Uiso 1 1 calc R U . . .
 C11A C 0.62280(18) 0.50367(17) 0.33891(9) 0.0154(4) Uani 1 1 d . . . . .
 C13A C 0.65193(19) 0.57059(17) 0.46241(9) 0.0158(4) Uani 1 1 d . . . . .
 C14A C 0.6845(2) 0.59224(18) 0.53117(10) 0.0182(4) Uani 1 1 d . . . . .
 C15A C 0.6051(2) 0.66805(18) 0.56779(10) 0.0223(4) Uani 1 1 d . . . . .
 H15A H 0.627571 0.682463 0.614835 0.027 Uiso 1 1 calc R U . . .
 C16A C 0.4921(2) 0.72344(18) 0.53574(10) 0.0229(4) Uani 1 1 d . . . . .
 H16A H 0.437260 0.774860 0.561078 0.027 Uiso 1 1 calc R U . . .
 C17A C 0.4597(2) 0.70391(18) 0.46739(10) 0.0201(4) Uani 1 1 d . . . . .
 H17A H 0.383115 0.742206 0.445607 0.024 Uiso 1 1 calc R U . . .
 C18A C 0.54000(19) 0.62759(17) 0.43057(9) 0.0166(4) Uani 1 1 d . . . . .
 C19A C 0.52532(19) 0.59965(17) 0.35813(10) 0.0166(4) Uani 1 1 d . . . . .
 C21A C 0.62949(19) 0.44530(17) 0.27697(9) 0.0154(4) Uani 1 1 d . . . . .
 C22A C 0.75503(19) 0.37628(18) 0.25791(9) 0.0161(4) Uani 1 1 d . . . . .
 C23A C 0.7568(2) 0.40940(19) 0.18803(9) 0.0196(4) Uani 1 1 d . . . . .
 H23C H 0.809913 0.489308 0.190882 0.024 Uiso 1 1 calc R U . . .
 H23D H 0.796807 0.343220 0.159792 0.024 Uiso 1 1 calc R U . . .
 C24A C 0.6052(2) 0.41874(19) 0.16236(10) 0.0216(4) Uani 1 1 d . . . . .
 C25A C 0.5378(2) 0.4009(2) 0.09708(11) 0.0326(5) Uani 1 1 d . . . . .
 C26A C 0.3939(2) 0.4047(3) 0.08445(11) 0.0439(7) Uani 1 1 d . . . . .
 H26A H 0.346025 0.395241 0.039916 0.053 Uiso 1 1 calc R U . . .
 C27A C 0.3190(2) 0.4221(2) 0.13593(11) 0.0341(6) Uani 1 1 d . . . . .
 H27A H 0.220720 0.423544 0.125901 0.041 Uiso 1 1 calc R U . . .
 C28A C 0.3848(2) 0.43725(19) 0.20157(10) 0.0206(4) Uani 1 1 d . . . . .
 C29A C 0.53148(19) 0.44056(18) 0.21462(9) 0.0173(4) Uani 1 1 d . . . . .
 C30A C 0.8666(2) 0.1686(2) 0.24741(12) 0.0303(5) Uani 1 1 d . . . . .
 H30D H 0.905848 0.193137 0.210737 0.045 Uiso 1 1 calc R U . . .
 H30E H 0.847494 0.078217 0.239251 0.045 Uiso 1 1 calc R U . . .
 H30F H 0.933014 0.192928 0.288946 0.045 Uiso 1 1 calc R U . . .
 C31A C 0.6683(2) 0.1954(2) 0.30912(11) 0.0253(5) Uani 1 1 d . . . . .
 H31D H 0.730388 0.225820 0.351360 0.038 Uiso 1 1 calc R U . . .
 H31E H 0.656170 0.104511 0.302839 0.038 Uiso 1 1 calc R U . . .
 H31F H 0.577902 0.231353 0.309527 0.038 Uiso 1 1 calc R U . . .
 C32A C 0.5512(3) 0.3284(3) -0.01628(11) 0.0451(7) Uani 1 1 d . . . . .
 H32D H 0.620258 0.312477 -0.045106 0.068 Uiso 1 1 calc R U . . .
 H32E H 0.485304 0.386208 -0.033693 0.068 Uiso 1 1 calc R U . . .
 H32F H 0.501138 0.250047 -0.014903 0.068 Uiso 1 1 calc R U . . .
 C33A C 0.1701(2) 0.4485(2) 0.24067(11) 0.0265(5) Uani 1 1 d . . . . .
 H33D H 0.128194 0.375456 0.208792 0.040 Uiso 1 1 calc R U . . .
 H33E H 0.146536 0.524060 0.222256 0.040 Uiso 1 1 calc R U . . .
 H33F H 0.134362 0.450658 0.282063 0.040 Uiso 1 1 calc R U . . .
 C100 C 1.3137(10) -0.0270(15) -0.0591(6) 0.093(4) Uani 0.5 1 d D U P A -1
 H10A H 1.347886 -0.034203 -0.101083 0.139 Uiso 0.5 1 calc R U P A -1
 H10B H 1.343614 -0.096943 -0.036809 0.139 Uiso 0.5 1 calc R U P A -1
 H10C H 1.351270 0.051271 -0.030602 0.139 Uiso 0.5 1 calc R U P A -1
 C101 C 1.1582(7) -0.0289(7) -0.0725(3) 0.0586(18) Uani 0.5 1 d D U P A -1
 H10D H 1.120654 -0.110746 -0.098205 0.070 Uiso 0.5 1 calc R U P A -1
 H10E H 1.128322 0.035445 -0.099726 0.070 Uiso 0.5 1 calc R U P A -1
 C102 C 1.0979(6) -0.0051(7) -0.0086(3) 0.0441(19) Uani 0.5 1 d D U P A -1
 H10F H 1.127119 -0.069730 0.018487 0.053 Uiso 0.5 1 calc R U P A -1
 H10G H 1.135897 0.076565 0.017276 0.053 Uiso 0.5 1 calc R U P A -1
 C103 C 0.9417(6) -0.0061(7) -0.0223(3) 0.0455(15) Uani 0.5 1 d D U P A -1
 H10H H 0.904817 -0.086073 -0.050427 0.055 Uiso 0.5 1 calc R U P A -1
 H10I H 0.913555 0.061057 -0.047900 0.055 Uiso 0.5 1 calc R U P A -1
 C104 C 0.8751(7) 0.0110(8) 0.0390(3) 0.0475(19) Uani 0.5 1 d D U P A -1
 H10J H 0.908912 0.091816 0.067090 0.057 Uiso 0.5 1 calc R U P A -1
 H10K H 0.902023 -0.055709 0.065127 0.057 Uiso 0.5 1 calc R U P A -1
 C105 C 0.7169(7) 0.0068(7) 0.0195(3) 0.0590(17) Uani 0.5 1 d D U P A -1
 H10L H 0.690622 0.069824 -0.009111 0.071 Uiso 0.5 1 calc R U P A -1
 H10M H 0.682911 -0.075986 -0.006187 0.071 Uiso 0.5 1 calc R U P A -1
 C106 C 0.6494(10) 0.0317(13) 0.0797(4) 0.064(2) Uani 0.5 1 d D U P A -1
 H10N H 0.548270 0.026458 0.065848 0.096 Uiso 0.5 1 calc R U P A -1
 H10O H 0.680035 0.115126 0.104227 0.096 Uiso 0.5 1 calc R U P A -1
 H10P H 0.676038 -0.030126 0.108303 0.096 Uiso 0.5 1 calc R U P A -1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Br1 C14 1.8927(19) . ?
 S12 C11 1.7815(19) . ?
 S12 C13 1.7550(19) . ?
 O1 C19 1.229(2) . ?
 O2 H2 0.8400 . ?
 O2 C22 1.415(2) . ?
 O3 C25 1.378(3) . ?
 O3 C32 1.433(2) . ?
 O4 C28 1.356(2) . ?
 O4 C33 1.427(2) . ?
 C1 H1 1.0000 . ?
 C1 C22 1.553(3) . ?
 C1 C30 1.531(3) . ?
 C1 C31 1.522(3) . ?
 C11 C19 1.494(3) . ?
 C11 C21 1.353(3) . ?
 C13 C14 1.384(3) . ?
 C13 C18 1.400(3) . ?
 C14 C15 1.383(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.398(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.379(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.393(3) . ?
 C18 C19 1.469(3) . ?
 C21 C22 1.540(3) . ?
 C21 C29 1.469(3) . ?
 C22 C23 1.557(3) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C24 1.502(3) . ?
 C24 C25 1.390(3) . ?
 C24 C29 1.396(3) . ?
 C25 C26 1.392(3) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.394(3) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.391(3) . ?
 C28 C29 1.410(3) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 Br1A C14A 1.8955(19) . ?
 S12A C11A 1.7816(18) . ?
 S12A C13A 1.7471(19) . ?
 O1A C19A 1.231(2) . ?
 O2A H2A 0.8400 . ?
 O2A C22A 1.414(2) . ?
 O3A C25A 1.377(3) . ?
 O3A C32A 1.429(3) . ?
 O4A C28A 1.353(2) . ?
 O4A C33A 1.434(2) . ?
 C1A H1A 1.0000 . ?
 C1A C22A 1.555(3) . ?
 C1A C30A 1.532(3) . ?
 C1A C31A 1.523(3) . ?
 C11A C19A 1.492(3) . ?
 C11A C21A 1.355(3) . ?
 C13A C14A 1.388(3) . ?
 C13A C18A 1.395(3) . ?
 C14A C15A 1.382(3) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.395(3) . ?
 C16A H16A 0.9500 . ?
 C16A C17A 1.380(3) . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.394(3) . ?
 C18A C19A 1.468(3) . ?
 C21A C22A 1.538(3) . ?
 C21A C29A 1.465(3) . ?
 C22A C23A 1.553(3) . ?
 C23A H23C 0.9900 . ?
 C23A H23D 0.9900 . ?
 C23A C24A 1.501(3) . ?
 C24A C25A 1.382(3) . ?
 C24A C29A 1.398(3) . ?
 C25A C26A 1.391(3) . ?
 C26A H26A 0.9500 . ?
 C26A C27A 1.390(3) . ?
 C27A H27A 0.9500 . ?
 C27A C28A 1.385(3) . ?
 C28A C29A 1.413(3) . ?
 C30A H30D 0.9800 . ?
 C30A H30E 0.9800 . ?
 C30A H30F 0.9800 . ?
 C31A H31D 0.9800 . ?
 C31A H31E 0.9800 . ?
 C31A H31F 0.9800 . ?
 C32A H32D 0.9800 . ?
 C32A H32E 0.9800 . ?
 C32A H32F 0.9800 . ?
 C33A H33D 0.9800 . ?
 C33A H33E 0.9800 . ?
 C33A H33F 0.9800 . ?
 C100 H10A 0.9800 . ?
 C100 H10B 0.9800 . ?
 C100 H10C 0.9800 . ?
 C100 C101 1.499(10) . ?
 C101 H10D 0.9900 . ?
 C101 H10E 0.9900 . ?
 C101 C102 1.531(7) . ?
 C102 H10F 0.9900 . ?
 C102 H10G 0.9900 . ?
 C102 C103 1.506(8) . ?
 C103 H10H 0.9900 . ?
 C103 H10I 0.9900 . ?
 C103 C104 1.517(7) . ?
 C104 H10J 0.9900 . ?
 C104 H10K 0.9900 . ?
 C104 C105 1.529(8) . ?
 C105 H10L 0.9900 . ?
 C105 H10M 0.9900 . ?
 C105 C106 1.504(7) . ?
 C106 H10N 0.9800 . ?
 C106 H10O 0.9800 . ?
 C106 H10P 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C13 S12 C11 91.35(9) . . ?
 C22 O2 H2 109.5 . . ?
 C25 O3 C32 116.71(16) . . ?
 C28 O4 C33 118.25(16) . . ?
 C22 C1 H1 107.8 . . ?
 C30 C1 H1 107.8 . . ?
 C30 C1 C22 112.12(17) . . ?
 C31 C1 H1 107.8 . . ?
 C31 C1 C22 111.57(16) . . ?
 C31 C1 C30 109.58(17) . . ?
 C19 C11 S12 110.60(13) . . ?
 C21 C11 S12 123.41(15) . . ?
 C21 C11 C19 125.85(17) . . ?
 C14 C13 S12 126.23(15) . . ?
 C14 C13 C18 119.43(18) . . ?
 C18 C13 S12 114.34(15) . . ?
 C13 C14 Br1 119.12(14) . . ?
 C15 C14 Br1 120.64(15) . . ?
 C15 C14 C13 120.25(17) . . ?
 C14 C15 H15 120.0 . . ?
 C14 C15 C16 120.04(19) . . ?
 C16 C15 H15 120.0 . . ?
 C15 C16 H16 119.8 . . ?
 C17 C16 C15 120.33(18) . . ?
 C17 C16 H16 119.8 . . ?
 C16 C17 H17 120.3 . . ?
 C16 C17 C18 119.41(18) . . ?
 C18 C17 H17 120.3 . . ?
 C13 C18 C19 112.55(17) . . ?
 C17 C18 C13 120.46(18) . . ?
 C17 C18 C19 126.99(17) . . ?
 O1 C19 C11 124.49(18) . . ?
 O1 C19 C18 125.12(18) . . ?
 C18 C19 C11 110.19(16) . . ?
 C11 C21 C22 126.24(17) . . ?
 C11 C21 C29 127.81(18) . . ?
 C29 C21 C22 105.50(16) . . ?
 O2 C22 C1 106.84(15) . . ?
 O2 C22 C21 113.38(15) . . ?
 O2 C22 C23 112.98(15) . . ?
 C1 C22 C23 111.34(16) . . ?
 C21 C22 C1 111.70(15) . . ?
 C21 C22 C23 100.67(15) . . ?
 C22 C23 H23A 111.3 . . ?
 C22 C23 H23B 111.3 . . ?
 H23A C23 H23B 109.2 . . ?
 C24 C23 C22 102.36(15) . . ?
 C24 C23 H23A 111.3 . . ?
 C24 C23 H23B 111.3 . . ?
 C25 C24 C23 128.53(18) . . ?
 C25 C24 C29 121.02(18) . . ?
 C29 C24 C23 110.38(16) . . ?
 O3 C25 C24 116.83(17) . . ?
 O3 C25 C26 124.95(18) . . ?
 C24 C25 C26 118.21(19) . . ?
 C25 C26 H26 119.4 . . ?
 C25 C26 C27 121.11(19) . . ?
 C27 C26 H26 119.4 . . ?
 C26 C27 H27 119.4 . . ?
 C28 C27 C26 121.12(19) . . ?
 C28 C27 H27 119.4 . . ?
 O4 C28 C27 124.96(18) . . ?
 O4 C28 C29 117.31(17) . . ?
 C27 C28 C29 117.68(18) . . ?
 C24 C29 C21 108.43(16) . . ?
 C24 C29 C28 120.59(17) . . ?
 C28 C29 C21 130.33(18) . . ?
 C1 C30 H30A 109.5 . . ?
 C1 C30 H30B 109.5 . . ?
 C1 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C1 C31 H31A 109.5 . . ?
 C1 C31 H31B 109.5 . . ?
 C1 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 O3 C32 H32A 109.5 . . ?
 O3 C32 H32B 109.5 . . ?
 O3 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 O4 C33 H33A 109.5 . . ?
 O4 C33 H33B 109.5 . . ?
 O4 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C13A S12A C11A 90.98(9) . . ?
 C22A O2A H2A 109.5 . . ?
 C25A O3A C32A 116.70(18) . . ?
 C28A O4A C33A 117.37(15) . . ?
 C22A C1A H1A 107.4 . . ?
 C30A C1A H1A 107.4 . . ?
 C30A C1A C22A 110.72(16) . . ?
 C31A C1A H1A 107.4 . . ?
 C31A C1A C22A 113.59(17) . . ?
 C31A C1A C30A 110.14(17) . . ?
 C19A C11A S12A 110.68(13) . . ?
 C21A C11A S12A 121.92(15) . . ?
 C21A C11A C19A 127.32(17) . . ?
 C14A C13A S12A 125.39(15) . . ?
 C14A C13A C18A 119.50(18) . . ?
 C18A C13A S12A 115.09(14) . . ?
 C13A C14A Br1A 118.43(15) . . ?
 C15A C14A Br1A 121.34(15) . . ?
 C15A C14A C13A 120.23(18) . . ?
 C14A C15A H15A 120.0 . . ?
 C14A C15A C16A 120.05(19) . . ?
 C16A C15A H15A 120.0 . . ?
 C15A C16A H16A 119.8 . . ?
 C17A C16A C15A 120.32(19) . . ?
 C17A C16A H16A 119.8 . . ?
 C16A C17A H17A 120.2 . . ?
 C16A C17A C18A 119.51(19) . . ?
 C18A C17A H17A 120.2 . . ?
 C13A C18A C19A 112.11(17) . . ?
 C17A C18A C13A 120.38(18) . . ?
 C17A C18A C19A 127.49(18) . . ?
 O1A C19A C11A 124.16(17) . . ?
 O1A C19A C18A 125.39(18) . . ?
 C18A C19A C11A 110.19(16) . . ?
 C11A C21A C22A 124.45(16) . . ?
 C11A C21A C29A 130.05(18) . . ?
 C29A C21A C22A 105.35(15) . . ?
 O2A C22A C1A 107.78(15) . . ?
 O2A C22A C21A 113.27(15) . . ?
 O2A C22A C23A 113.02(15) . . ?
 C21A C22A C1A 111.60(15) . . ?
 C21A C22A C23A 101.37(15) . . ?
 C23A C22A C1A 109.75(16) . . ?
 C22A C23A H23C 111.4 . . ?
 C22A C23A H23D 111.4 . . ?
 H23C C23A H23D 109.2 . . ?
 C24A C23A C22A 101.94(15) . . ?
 C24A C23A H23C 111.4 . . ?
 C24A C23A H23D 111.4 . . ?
 C25A C24A C23A 127.81(19) . . ?
 C25A C24A C29A 121.23(19) . . ?
 C29A C24A C23A 110.81(16) . . ?
 O3A C25A C24A 116.93(19) . . ?
 O3A C25A C26A 124.83(19) . . ?
 C24A C25A C26A 118.2(2) . . ?
 C25A C26A H26A 119.5 . . ?
 C27A C26A C25A 121.1(2) . . ?
 C27A C26A H26A 119.5 . . ?
 C26A C27A H27A 119.3 . . ?
 C28A C27A C26A 121.3(2) . . ?
 C28A C27A H27A 119.3 . . ?
 O4A C28A C27A 124.40(18) . . ?
 O4A C28A C29A 117.80(17) . . ?
 C27A C28A C29A 117.67(18) . . ?
 C24A C29A C21A 108.30(16) . . ?
 C24A C29A C28A 120.27(17) . . ?
 C28A C29A C21A 130.74(18) . . ?
 C1A C30A H30D 109.5 . . ?
 C1A C30A H30E 109.5 . . ?
 C1A C30A H30F 109.5 . . ?
 H30D C30A H30E 109.5 . . ?
 H30D C30A H30F 109.5 . . ?
 H30E C30A H30F 109.5 . . ?
 C1A C31A H31D 109.5 . . ?
 C1A C31A H31E 109.5 . . ?
 C1A C31A H31F 109.5 . . ?
 H31D C31A H31E 109.5 . . ?
 H31D C31A H31F 109.5 . . ?
 H31E C31A H31F 109.5 . . ?
 O3A C32A H32D 109.5 . . ?
 O3A C32A H32E 109.5 . . ?
 O3A C32A H32F 109.5 . . ?
 H32D C32A H32E 109.5 . . ?
 H32D C32A H32F 109.5 . . ?
 H32E C32A H32F 109.5 . . ?
 O4A C33A H33D 109.5 . . ?
 O4A C33A H33E 109.5 . . ?
 O4A C33A H33F 109.5 . . ?
 H33D C33A H33E 109.5 . . ?
 H33D C33A H33F 109.5 . . ?
 H33E C33A H33F 109.5 . . ?
 H10A C100 H10B 109.5 . . ?
 H10A C100 H10C 109.5 . . ?
 H10B C100 H10C 109.5 . . ?
 C101 C100 H10A 109.5 . . ?
 C101 C100 H10B 109.5 . . ?
 C101 C100 H10C 109.5 . . ?
 C100 C101 H10D 109.1 . . ?
 C100 C101 H10E 109.1 . . ?
 C100 C101 C102 112.4(7) . . ?
 H10D C101 H10E 107.9 . . ?
 C102 C101 H10D 109.1 . . ?
 C102 C101 H10E 109.1 . . ?
 C101 C102 H10F 109.2 . . ?
 C101 C102 H10G 109.2 . . ?
 H10F C102 H10G 107.9 . . ?
 C103 C102 C101 112.2(6) . . ?
 C103 C102 H10F 109.2 . . ?
 C103 C102 H10G 109.2 . . ?
 C102 C103 H10H 108.6 . . ?
 C102 C103 H10I 108.6 . . ?
 C102 C103 C104 114.8(6) . . ?
 H10H C103 H10I 107.5 . . ?
 C104 C103 H10H 108.6 . . ?
 C104 C103 H10I 108.6 . . ?
 C103 C104 H10J 109.6 . . ?
 C103 C104 H10K 109.6 . . ?
 C103 C104 C105 110.5(6) . . ?
 H10J C104 H10K 108.1 . . ?
 C105 C104 H10J 109.6 . . ?
 C105 C104 H10K 109.6 . . ?
 C104 C105 H10L 109.4 . . ?
 C104 C105 H10M 109.4 . . ?
 H10L C105 H10M 108.0 . . ?
 C106 C105 C104 111.2(6) . . ?
 C106 C105 H10L 109.4 . . ?
 C106 C105 H10M 109.4 . . ?
 C105 C106 H10N 109.5 . . ?
 C105 C106 H10O 109.5 . . ?
 C105 C106 H10P 109.5 . . ?
 H10N C106 H10O 109.5 . . ?
 H10N C106 H10P 109.5 . . ?
 H10O C106 H10P 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Br1 C14 C15 C16 -177.21(15) . . . . ?
 S12 C11 C19 O1 -164.68(16) . . . . ?
 S12 C11 C19 C18 10.46(19) . . . . ?
 S12 C11 C21 C22 19.0(3) . . . . ?
 S12 C11 C21 C29 -169.77(15) . . . . ?
 S12 C13 C14 Br1 -2.9(2) . . . . ?
 S12 C13 C14 C15 176.89(15) . . . . ?
 S12 C13 C18 C17 -179.17(15) . . . . ?
 S12 C13 C18 C19 0.6(2) . . . . ?
 O2 C22 C23 C24 154.40(16) . . . . ?
 O3 C25 C26 C27 -177.6(2) . . . . ?
 O4 C28 C29 C21 -1.8(3) . . . . ?
 O4 C28 C29 C24 -171.44(17) . . . . ?
 C1 C22 C23 C24 -85.35(18) . . . . ?
 C11 S12 C13 C14 -175.31(17) . . . . ?
 C11 S12 C13 C18 4.77(15) . . . . ?
 C11 C21 C22 O2 18.4(3) . . . . ?
 C11 C21 C22 C1 -102.4(2) . . . . ?
 C11 C21 C22 C23 139.38(19) . . . . ?
 C11 C21 C29 C24 -151.7(2) . . . . ?
 C11 C21 C29 C28 37.7(3) . . . . ?
 C13 S12 C11 C19 -8.65(14) . . . . ?
 C13 S12 C11 C21 175.36(17) . . . . ?
 C13 C14 C15 C16 3.0(3) . . . . ?
 C13 C18 C19 O1 167.95(18) . . . . ?
 C13 C18 C19 C11 -7.2(2) . . . . ?
 C14 C13 C18 C17 0.9(3) . . . . ?
 C14 C13 C18 C19 -179.28(17) . . . . ?
 C14 C15 C16 C17 -0.5(3) . . . . ?
 C15 C16 C17 C18 -1.8(3) . . . . ?
 C16 C17 C18 C13 1.6(3) . . . . ?
 C16 C17 C18 C19 -178.21(19) . . . . ?
 C17 C18 C19 O1 -12.3(3) . . . . ?
 C17 C18 C19 C11 172.65(18) . . . . ?
 C18 C13 C14 Br1 177.03(14) . . . . ?
 C18 C13 C14 C15 -3.2(3) . . . . ?
 C19 C11 C21 C22 -156.41(18) . . . . ?
 C19 C11 C21 C29 14.9(3) . . . . ?
 C21 C11 C19 O1 11.2(3) . . . . ?
 C21 C11 C19 C18 -173.67(18) . . . . ?
 C21 C22 C23 C24 33.18(18) . . . . ?
 C22 C21 C29 C24 21.0(2) . . . . ?
 C22 C21 C29 C28 -149.6(2) . . . . ?
 C22 C23 C24 C25 154.2(2) . . . . ?
 C22 C23 C24 C29 -22.7(2) . . . . ?
 C23 C24 C25 O3 3.3(3) . . . . ?
 C23 C24 C25 C26 -177.1(2) . . . . ?
 C23 C24 C29 C21 1.5(2) . . . . ?
 C23 C24 C29 C28 173.14(17) . . . . ?
 C24 C25 C26 C27 2.8(3) . . . . ?
 C25 C24 C29 C21 -175.74(18) . . . . ?
 C25 C24 C29 C28 -4.1(3) . . . . ?
 C25 C26 C27 C28 -0.7(3) . . . . ?
 C26 C27 C28 O4 173.55(19) . . . . ?
 C26 C27 C28 C29 -3.7(3) . . . . ?
 C27 C28 C29 C21 175.7(2) . . . . ?
 C27 C28 C29 C24 6.1(3) . . . . ?
 C29 C21 C22 O2 -154.42(15) . . . . ?
 C29 C21 C22 C1 84.80(18) . . . . ?
 C29 C21 C22 C23 -33.47(18) . . . . ?
 C29 C24 C25 O3 179.90(18) . . . . ?
 C29 C24 C25 C26 -0.5(3) . . . . ?
 C30 C1 C22 O2 62.8(2) . . . . ?
 C30 C1 C22 C21 -172.65(16) . . . . ?
 C30 C1 C22 C23 -61.0(2) . . . . ?
 C31 C1 C22 O2 -60.5(2) . . . . ?
 C31 C1 C22 C21 64.0(2) . . . . ?
 C31 C1 C22 C23 175.69(16) . . . . ?
 C32 O3 C25 C24 -158.71(19) . . . . ?
 C32 O3 C25 C26 21.7(3) . . . . ?
 C33 O4 C28 C27 8.2(3) . . . . ?
 C33 O4 C28 C29 -174.53(18) . . . . ?
 Br1A C14A C15A C16A 179.28(15) . . . . ?
 S12A C11A C19A O1A 163.91(15) . . . . ?
 S12A C11A C19A C18A -10.54(18) . . . . ?
 S12A C11A C21A C22A -14.5(3) . . . . ?
 S12A C11A C21A C29A 170.78(16) . . . . ?
 S12A C13A C14A Br1A 0.1(2) . . . . ?
 S12A C13A C14A C15A 179.56(15) . . . . ?
 S12A C13A C18A C17A -179.84(14) . . . . ?
 S12A C13A C18A C19A -1.7(2) . . . . ?
 O2A C22A C23A C24A -153.97(16) . . . . ?
 O3A C25A C26A C27A 178.7(3) . . . . ?
 O4A C28A C29A C21A 1.6(3) . . . . ?
 O4A C28A C29A C24A 170.93(18) . . . . ?
 C1A C22A C23A C24A 85.70(18) . . . . ?
 C11A S12A C13A C14A 177.52(17) . . . . ?
 C11A S12A C13A C18A -3.92(15) . . . . ?
 C11A C21A C22A O2A -21.2(3) . . . . ?
 C11A C21A C22A C1A 100.7(2) . . . . ?
 C11A C21A C22A C23A -142.53(18) . . . . ?
 C11A C21A C29A C24A 154.3(2) . . . . ?
 C11A C21A C29A C28A -35.4(3) . . . . ?
 C13A S12A C11A C19A 8.22(14) . . . . ?
 C13A S12A C11A C21A -174.86(16) . . . . ?
 C13A C14A C15A C16A -0.2(3) . . . . ?
 C13A C18A C19A O1A -166.53(18) . . . . ?
 C13A C18A C19A C11A 7.8(2) . . . . ?
 C14A C13A C18A C17A -1.2(3) . . . . ?
 C14A C13A C18A C19A 176.98(16) . . . . ?
 C14A C15A C16A C17A -0.6(3) . . . . ?
 C15A C16A C17A C18A 0.5(3) . . . . ?
 C16A C17A C18A C13A 0.4(3) . . . . ?
 C16A C17A C18A C19A -177.45(18) . . . . ?
 C17A C18A C19A O1A 11.5(3) . . . . ?
 C17A C18A C19A C11A -174.17(18) . . . . ?
 C18A C13A C14A Br1A -178.40(14) . . . . ?
 C18A C13A C14A C15A 1.1(3) . . . . ?
 C19A C11A C21A C22A 161.90(18) . . . . ?
 C19A C11A C21A C29A -12.8(3) . . . . ?
 C21A C11A C19A O1A -12.8(3) . . . . ?
 C21A C11A C19A C18A 172.75(18) . . . . ?
 C21A C22A C23A C24A -32.41(18) . . . . ?
 C22A C21A C29A C24A -21.2(2) . . . . ?
 C22A C21A C29A C28A 149.1(2) . . . . ?
 C22A C23A C24A C25A -154.1(2) . . . . ?
 C22A C23A C24A C29A 21.6(2) . . . . ?
 C23A C24A C25A O3A -5.5(4) . . . . ?
 C23A C24A C25A C26A 175.0(2) . . . . ?
 C23A C24A C29A C21A -0.6(2) . . . . ?
 C23A C24A C29A C28A -172.13(18) . . . . ?
 C24A C25A C26A C27A -2.0(4) . . . . ?
 C25A C24A C29A C21A 175.4(2) . . . . ?
 C25A C24A C29A C28A 3.9(3) . . . . ?
 C25A C26A C27A C28A 0.5(4) . . . . ?
 C26A C27A C28A O4A -172.8(2) . . . . ?
 C26A C27A C28A C29A 3.0(4) . . . . ?
 C27A C28A C29A C21A -174.5(2) . . . . ?
 C27A C28A C29A C24A -5.2(3) . . . . ?
 C29A C21A C22A O2A 154.67(15) . . . . ?
 C29A C21A C22A C1A -83.47(18) . . . . ?
 C29A C21A C22A C23A 33.30(18) . . . . ?
 C29A C24A C25A O3A 179.2(2) . . . . ?
 C29A C24A C25A C26A -0.3(4) . . . . ?
 C30A C1A C22A O2A -43.7(2) . . . . ?
 C30A C1A C22A C21A -168.66(17) . . . . ?
 C30A C1A C22A C23A 79.8(2) . . . . ?
 C31A C1A C22A O2A 80.8(2) . . . . ?
 C31A C1A C22A C21A -44.1(2) . . . . ?
 C31A C1A C22A C23A -155.69(16) . . . . ?
 C32A O3A C25A C24A 162.4(2) . . . . ?
 C32A O3A C25A C26A -18.2(4) . . . . ?
 C33A O4A C28A C27A -9.2(3) . . . . ?
 C33A O4A C28A C29A 175.01(18) . . . . ?
 C100 C101 C102 C103 179.6(8) . . . . ?
 C101 C102 C103 C104 177.3(7) . . . . ?
 C102 C103 C104 C105 -179.3(5) . . . . ?
 C103 C104 C105 C106 -176.4(9) . . . . ?

_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id  PKB-112-c
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.136
_oxdiff_exptl_absorpt_empirical_full_min  0.881
